ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate

C14H23NO4S — CID 64690402

IUPACethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate
SMILESCCCC1CCC(C#N)C(S(=O)(=O)CC(=O)OCC)C1
InChIInChI=1S/C14H23NO4S/c1-3-5-11-6-7-12(9-15)13(8-11)20(17,18)10-14(16)19-4-2/h11-13H,3-8,10H2,1-2H3
InChIKeyIMNFTMKSXKWEHS-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.07
Rot. Bonds6

About ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate

ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate (PubChem CID 64690402) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate
PubChem CID64690402
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate
SMILESCCCC1CCC(C#N)C(S(=O)(=O)CC(=O)OCC)C1
InChIInChI=1S/C14H23NO4S/c1-3-5-11-6-7-12(9-15)13(8-11)20(17,18)10-14(16)19-4-2/h11-13H,3-8,10H2,1-2H3
InChIKeyIMNFTMKSXKWEHS-UHFFFAOYSA-N
XLogP2.07
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate
CID 43617789
Methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate
CID 43617794
Methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
CID 43618050
Methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
CID 43618055
Ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
CID 43618384
Ethyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
CID 43618388
Ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
CID 43618389
Ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
CID 43618391
Methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate
CID 64689774
Methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate
CID 64689983
Ethyl 2-(2-cyanocyclohexyl)sulfonylacetate
CID 64689987
4-Ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile
CID 64690003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate?
The IUPAC name of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate (CID 64690402) is ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate is CCCC1CCC(C#N)C(S(=O)(=O)CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate?
The InChIKey is IMNFTMKSXKWEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-3-5-11-6-7-12(9-15)13(8-11)20(17,18)10-14(16)19-4-2/h11-13H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate?
ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate has a molecular weight of 301.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 64690402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).